Quantum states of muons in fluorides

Moeller, J.S.; Ceresoli, D.; Lancaster, T.; Marzari, N.; Blundell, S.J.

doi:10.1103/physrevb.87.121108

Quantum states of muons in fluorides

Moeller, J.S.; Ceresoli, D.; Lancaster, T.; Marzari, N.; Blundell, S.J.

Authors

J.S. Moeller

D. Ceresoli

Professor Tom Lancaster tom.lancaster@durham.ac.uk
Professor

N. Marzari

S.J. Blundell

Abstract

Muon-spin relaxation (μ + SR) is a sensitive probe of magnetism, but its utility can be severely limited by the lack of knowledge of the muon implantation site and the extent to which the muon perturbs its host. We demonstrate systematically that these problems can be addressed accurately using electronic-structure calculations. We show that diamagnetic muons introduce significant short-ranged distortions in ionic insulators that would lead to systematic errors on magnetic moments determined by μ + SR, and quantify these. The F-μ -F complex formed by muons in many fluorides can be understood as an exotic molecule-in-a-crystal defect with a zero-point energy larger than that of any naturally occurring triatomic molecule.

Citation

Moeller, J., Ceresoli, D., Lancaster, T., Marzari, N., & Blundell, S. (2013). Quantum states of muons in fluorides. Physical review B, 87(12), Article 121108. https://doi.org/10.1103/physrevb.87.121108

Journal Article Type	Article
Publication Date	Mar 1, 2013
Deposit Date	Jul 2, 2013
Publicly Available Date	Jan 24, 2014
Journal	Physical Review B
Print ISSN	1098-0121
Electronic ISSN	1550-235X
Publisher	American Physical Society
Peer Reviewed	Peer Reviewed
Volume	87
Issue	12
Article Number	121108
DOI	https://doi.org/10.1103/physrevb.87.121108